Supramolecular complexes of Co(II), Zn(II) and Mn(II) based on a pyridazine dicarboxylic derivative: Synthesis, crystal structures and properties

Three supramolecular complexes of Co(II), Zn(II) and Mn(II) based on a pyridazine dicarboxylic derivative, namely, {M(H 2 O) 2 [H(4-CPCA)] 2 }·2H 2 O (M = Co ( SNUT-16 ), Zn ( SNUT-17 ), Mn ( SNUT-18 ), H2(4-CPCA) = 1-(4-carboxyphenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid, have been successfully obtained by the solvothermal method. Single crystal X-ray crystallography reveals that SNUT-16, SNUT-17 and SNUT-18 are isostructural, which exhibit same 3D supramolecular network. Density Functional Theory (DFT) calculations were carried out to ascertain the optimum geometry structures of three complexes with the DFT/B3LYP method at the 6–311Gcomputational level and the calculated HOMO and LUMO energies were presented. Theoretical modeling on the electronic structure properties was performed, quantitative analysis of intermolecular interactions in crystal structures has been conducted using Hirshfeld surface analysis. In addition, the fluorescence, molecular docking and antibacterial properties also had been investigated at room temperature.